5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 829990
• 分子式: C19H22N4O2S2
• 平均质量: 402.53358
• 单一同位素质量: 402.11841796
• SMILES: S(=O)(=O)(c1sc(cc1)C)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H22N4O2S2/c1-13-6-5-7-15-18(13)21-16(22-19(15)23-10-3-4-11-23)12-20-27(24,25)17-9-8-14(2)26-17/h5-9,20H,3-4,10-12H2,1-2H3
• InChIKey: DFALIPXIFVGOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: 5-methyl-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}thiophene-2-sulfonamide
• 别名: 5-methyl-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.0612135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.639931
• LogD (pH = 7.4): 4.640266
• Log P: 4.648937
• 摩尔折射率: 108.6247 cm^3
• 极化性: 42.737682 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.75
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4